mirror of https://github.com/abinit/abinit.git
88 lines
2.9 KiB
Plaintext
88 lines
2.9 KiB
Plaintext
# ----------------------------------------------
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# - Input file for Abinit -
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# - O fcc, 1 special k-pt, low ecut -
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# - Testing GS paw energy with -
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# - different values of 'iscf ' -
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# - different values of 'pawmixdg' -
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# - different values of 'pawoptmix' -
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# ----------------------------------------------
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# 1-PAW options:
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# ---------------------
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pawecutdg 15.
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# 2-Datasets: changing the value of mixing keywords:
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# --------------------------------------------------
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ndtset 12
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iscf1 7 diemix1 0.8 pawoptmix1 0 pawmixdg1 1 npulayit1 8
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iscf2 4 diemix2 0.8 pawoptmix2 0 pawmixdg2 1
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iscf3 3 diemix3 0.8 pawoptmix3 0 pawmixdg3 1
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iscf4 2 diemix4 0.5 pawoptmix4 0 pawmixdg4 1
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iscf5 17 diemix5 0.8 pawoptmix5 0 pawmixdg5 1 npulayit5 8
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iscf6 14 diemix6 0.8 pawoptmix6 0 pawmixdg6 1
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iscf7 13 diemix7 0.8 pawoptmix7 0 pawmixdg7 1
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iscf8 12 diemix8 0.5 pawoptmix8 0 pawmixdg8 1
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iscf9 7 diemix9 0.8 pawoptmix9 1 pawmixdg9 1 npulayit9 8
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iscf10 7 diemix10 0.8 pawoptmix10 0 pawmixdg10 0 npulayit10 8
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iscf11 17 diemix11 0.8 pawoptmix11 1 pawmixdg11 1 npulayit11 8
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iscf12 17 diemix12 0.8 pawoptmix12 0 pawmixdg12 0 npulayit12 8
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# 3-Options for output:
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# ---------------------
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prtdos 0 prtwf 0
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# 4-Parameters governing the convergence:
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# ---------------------------------------
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ecut 4. nband 6 nline 5 ntime 5 nstep 30
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toldfe 1.d-10
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# 5-Options for the choice of calculation:
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# ----------------------------------------
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occopt 7 tsmear 0.02
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optcell 0 ionmov 0
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# 6-Definition of the unit cell:
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# ------------------------------
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acell 6.0 5.5 6.5
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1/2 1/2 0.0
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natom 1 ntypat 1
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typat 1 znucl 8.
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xred 0.00 0.00 0.00
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nsym 0
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# 7-Definition of K-points :
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# --------------------------
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kptopt 0
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nkpt 1 kptnrm 1 istwfk 1
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kpt 0 0 0
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wtk 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "8o.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t07.abo ,tolnlines = 4, tolabs = 1.010e-02, tolrel = 3.000e-03, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = PAW
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#%% description =
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#%% O in arbitrary structure. 1 k point, low ecut. Experimental PAW pseudopotential.
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#%% The aim of this test is to test the differents mixing scheme in PAW formalism.
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#%% Different values of iscf, pawmixdg and pawoptmix are choosen.
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#%% Features tested:
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#%% - mixing on density or potential (mod(iscf,10))
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#%% - different mixing schemes (iscf)
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#%% - inclusion of spherical part in residual (pawoptmix)
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#%% - mixing on coarse or fine grid (pawmixdg)
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#%% - mixing factor for spherical part (pawsphmix)
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#%% All mixing schemes give the same total energy.
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#%%<END TEST_INFO>
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